3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C28H38N6O — CID 3182802

About 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3182802) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3182802
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12
• InChI: InChI=1S/C28H38N6O/c1-20-10-8-11-21-18-23(27(35)29-24(20)21)25(26-30-31-32-34(26)22-12-4-2-5-13-22)33-17-9-16-28(19-33)14-6-3-7-15-28/h8,10-11,18,22,25H,2-7,9,12-17,19H2,1H3,(H,29,35)
• InChIKey: LOVOFFSXONUCCO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 3182802) is 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C3CCCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12.

What is the InChIKey of 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is LOVOFFSXONUCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-20-10-8-11-21-18-23(27(35)29-24(20)21)25(26-30-31-32-34(26)22-12-4-2-5-13-22)33-17-9-16-28(19-33)14-6-3-7-15-28/h8,10-11,18,22,25H,2-7,9,12-17,19H2,1H3,(H,29,35).

What are the key properties of 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 474.65 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).